2-(3-hydroxypropyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 698808
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(onc1C)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2onc(n2)C)CCC1=O
• InChI: InChI=1S/C16H26N4O3/c1-13-17-14(23-18-13)11-19-8-5-16(6-9-19)4-3-15(22)20(12-16)7-2-10-21/h21H,2-12H2,1H3
• InChIKey: INHAOPBMYZISQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8841368
• LogD (pH = 7.4): -0.434037
• Log P: -0.24691215
• 摩尔折射率: 87.488 cm^3
• 极化性: 33.092297 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.69
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5